high performance computing on graphics processing units: hgpu.org

Applications

hgpu.org » Applications » Chemistry

Fast Parallel Tandem Mass Spectral Library Searching Using GPU Hardware Acceleration

Lydia A. Baumgardner, Avinash K. Shanmugam, Henry Lam, Jimmy K. Eng, Daniel B. Martin

Tags: Biology, Chemistry, CUDA, nVidia, Search, Spectrometry

May 10, 2011 by hgpu

Efficient Parallelization of the Stochastic Simulation Algorithm for Chemically Reacting Systems On the Graphics Processing Unit

Hong Li, Linda Petzold

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Tags: Biology, Chemistry, CUDA, nVidia, nVidia GeForce 8800 GTX, Stochastic simulation

May 10, 2011 by hgpu

Improving numerical reproducibility and stability in large-scale numerical simulations on GPUs

Michela Taufer, Omar Padron, Philip Saponaro, Sandeep Patel

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Tags: Chemistry, CUDA, Floating point error, Molecular dynamics, nVidia, Tesla S1070

April 25, 2011 by hgpu

GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems

Wenjing Ma, Sriram Krishnamoorthy, Oreste Villa, Karol Kowalski

Tags: Chemistry, Molecular modeling

April 15, 2011 by hgpu

GPGPU supported cooperative acceleration in molecular dynamics

Gang Chen, Guobo Li, Songwen Pei, Baifeng Wu

Tags: ATI, Brook, Chemistry, Molecular dynamics

April 5, 2011 by hgpu

Accelerating Molecular Docking Calculations Using Graphics Processing Units

Oliver Korb, Thomas Stutzle, Thomas E. Exner

Tags: Algorithms, Chemistry, Molecular modeling

March 28, 2011 by hgpu

GPU Acceleration of High-Speed Collision Molecular Dynamics Simulation

Canqun Yang, Qiang Wu, Juan Chen, Zhen Ge

Tags: Chemistry, CUDA, Molecular dynamics, nVidia, Tesla C870

March 25, 2011 by hgpu

Evaluating force field accuracy with long-time simulations of a beta-hairpin tryptophan zipper peptide

N. R. Hayre, R. R. Singh, D. L. Cox

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Tags: Biophysics, Chemistry, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 285

March 22, 2011 by hgpu

GPU based acceleration of first principles calculation

H. Tomono, M. Aoki, T. Iitaka, K. Tsumuraya

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Tags: Chemistry, CUDA, FFT, Molecular modeling, nVidia, nVidia GeForce GTX 285

March 16, 2011 by hgpu

Automatic Generation of Multicore Chemical Kernels

John C. Linford, John Michalakes, Manish Vachharajani, Adrian Sandu

Tags: Cell processor, Chemistry, Code generation, Computer science, CUDA, nVidia, OpenMP

March 6, 2011 by hgpu

Redesigning combustion modeling algorithms for the Graphics Processing Unit (GPU): Chemical kinetic rate evaluation and ordinary differential equation integration

Yu Shi, William H. Green, Hsi-Wu Wong, Oluwayemisi O. Oluwole

Tags: Chemistry, Computational modelling, CUDA, nVidia, nVidia GeForce GTX 260, Tesla C2050

March 4, 2011 by hgpu

Performance of inverse atomistic scale fracture modeling on GPGPU architectures

A.P. Iliopoulos, J.G. Michopoulos, S.G. Lambrakos, N. Bernstein

Tags: Chemistry, Molecular dynamics, Performance

March 1, 2011 by hgpu

Beehive SPIR-V Toolkit

Beehive SPIR-V Toolkit: A Composable and Functional API for Runtime SPIR-V Code Generation

CATO: automatic source transformation to apply HPC frameworks with minimal user interaction

Compiler-assisted distribution of OpenMP code for improved scalability

ADIOS2.jl: a Julia interface to ADIOS2

Julia as a unifying end-to-end workflow language on the Frontier exascale system

Code generated HPC Kernels Using Llama-2-70b

Comparing Llama-2 and GPT-3 LLMs for HPC kernels generation

Scope is all you need: Transforming LLMs for HPC Code

pocl - Portable Computing Language

PoCL-R: An Open Standard Based Offloading Layer for Heterogeneous Multi-Access Edge Computing with Server Side Scalability

HPAC-Offload: Accelerating HPC Applications with Portable Approximate Computing on the GPU

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high performance computing on graphics processing units: hgpu.org

Applications

Fast Parallel Tandem Mass Spectral Library Searching Using GPU Hardware Acceleration

Efficient Parallelization of the Stochastic Simulation Algorithm for Chemically Reacting Systems On the Graphics Processing Unit

Improving numerical reproducibility and stability in large-scale numerical simulations on GPUs

GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems

GPGPU supported cooperative acceleration in molecular dynamics

Accelerating Molecular Docking Calculations Using Graphics Processing Units

GPU Acceleration of High-Speed Collision Molecular Dynamics Simulation

Evaluating force field accuracy with long-time simulations of a beta-hairpin tryptophan zipper peptide

GPU based acceleration of first principles calculation

Automatic Generation of Multicore Chemical Kernels

Redesigning combustion modeling algorithms for the Graphics Processing Unit (GPU): Chemical kinetic rate evaluation and ordinary differential equation integration

Performance of inverse atomistic scale fracture modeling on GPGPU architectures

Recent source codes

Beehive SPIR-V Toolkit

CATO: automatic source transformation to apply HPC frameworks with minimal user interaction

ADIOS2.jl: a Julia interface to ADIOS2

Code generated HPC Kernels Using Llama-2-70b

Scope is all you need: Transforming LLMs for HPC Code

pocl - Portable Computing Language

HPAC-Offload: Accelerating HPC Applications with Portable Approximate Computing on the GPU

openCLDispatcher

CEED Benchmarks

Sieve: Stratified GPU-Compute Workload Sampling

Most viewed papers (last 30 days)